4-(1,4-Diazepan-1-yl)furo[3,2-c]pyridine - ≥97% , CAS No.845885-87-2

CAS: 845885-87-2 Cat. No.: D1053943 Molecular Weight: 217.27 PubChem CID: 2794809

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCN(C1)C2=NC=CC3=C2C=CO3
• IUPAC Name: 4-(1,4-diazepan-1-yl)furo[3,2-c]pyridine
• InChIKey: JGVLLHBTSVQMHS-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O/c1-4-13-6-8-15(7-1)12-10-3-9-16-11(10)2-5-14-12/h2-3,5,9,13H,1,4,6-8H2
• Isomeric SMILES: C1CNCCN(C1)C2=NC=CC3=C2C=CO3
• PubChem CID: 2794809
• Molecular Weight: 217.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyridines
      • Subclass Furo[3,2-c]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyridines
• Subclass: Furo[3,2-c]pyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Furo[3,2-c]pyridines
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives 1,4-diazepanes Imidolactams Heteroaromatic compounds Furans Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furo[3,2-c]pyridine - Dialkylarylamine - 1,4-diazepane - Aminopyridine - Diazepane - Pyridine - Imidolactam - Furan - Heteroaromatic compound - Secondary amine - Secondary aliphatic amine - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furo[3,2-c]pyridines. These are aromatic compounds containing a furopyridine ring system, where the O- and the N-atom are at the 1- and 5- position, respectively.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 217.270 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 217.122 Da
• Monoisotopic Mass: 217.122 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1